Showing Compound Card for 4-Propylphenol (CDB006087)

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Record Information
Version1.0
Created at2020-04-27 17:28:04 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006087
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Propylphenol
Description4-Propylphenol, also known as dihydrochavicol or fema 3649, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Propylphenol is a medicinal and phenolic. 4-Propylphenol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). 4-Propylphenol also belongs to the group of compounds known as alkylphenol. Alkylphenols are a family of organic compounds obtained by the alkylation of phenols. The term is usually reserved for commercially important propylphenol, butylphenol, amylphenol, heptylphenol, octylphenol, nonylphenol, dodecylphenol and related "long chain alkylphenols" (LCAPs). Methylphenols and ethylphenols are also alkylphenols, but they are more commonly referred to by their specific names, cresols and xylenols.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Propylphenol, potassiumMeSH
4-Propyl-phenolChEMBL, HMDB
1-(4-Hydroxyphenyl)propaneHMDB
1-Hydroxy-4-N-propylbenzeneHMDB
1-Hydroxy-4-propylbenzeneHMDB
4-N-PropylphenolHMDB
DihydrochavicolHMDB
FEMA 3649HMDB
P-HydroxypropylbenzeneHMDB
P-N-PropylphenolHMDB
P-Propyl-phenolHMDB
P-PropylphenolHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.19
Monoisotopic Molecular Weight136.0888
IUPAC Name4-propylphenol
Traditional Name4-propylphenol
CAS Registry Number645-56-7
SMILES
CCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
InChI KeyKLSLBUSXWBJMEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point21 - 22 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.28 mg/mL at 25 °CNot Available
logP3.20Not Available
Predicted Properties
PropertyValueSource
logP3.01ALOGPS
logP3.07ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-Propylphenol, non-derivatized, GC-MS Spectrumsplash10-0a4i-3900000000-858c711ebaae485560d5Spectrum
GC-MS4-Propylphenol, non-derivatized, GC-MS Spectrumsplash10-0a4i-3900000000-858c711ebaae485560d5Spectrum
Predicted GC-MS4-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3900000000-8ba5a6371b85b0a13009Spectrum
Predicted GC-MS4-Propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05di-5900000000-c9a0d578ebacd321bdd0Spectrum
Predicted GC-MS4-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6897af31a55c6b6c489a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-43041e9d28106a2191412016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-08fc8dee797b19a7e4c32016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7f68ba72b07d358127ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-d5b3c2a3b85333fb73a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-6900000000-effca18f66999dc6aafb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-963f4cd125a2be6c91292021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-429794511232ff1424e22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8d544965713f5b8a7e302021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9500000000-538bda137edf1f506dcb2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9000000000-7c6f27a6e2e51f5030b72021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032625
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010569
KNApSAcK IDNot Available
Chemspider ID12060
KEGG Compound IDC14311
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12580
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available